5-(1,1-difluoroethyl)-1,3-benzodioxole

C9H8F2O2 — CID 116841522

IUPAC5-(1,1-difluoroethyl)-1,3-benzodioxole
SMILESCC(F)(F)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8F2O2/c1-9(10,11)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3
InChIKeyNQNMUACFFMMZQN-UHFFFAOYSA-N
MW186.16 g/mol
LogP2.53
Rot. Bonds1

About 5-(1,1-difluoroethyl)-1,3-benzodioxole

5-(1,1-difluoroethyl)-1,3-benzodioxole (PubChem CID 116841522) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1,3-benzodioxole
PubChem CID116841522
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name5-(1,1-difluoroethyl)-1,3-benzodioxole
SMILESCC(F)(F)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8F2O2/c1-9(10,11)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3
InChIKeyNQNMUACFFMMZQN-UHFFFAOYSA-N
XLogP2.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839632
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
5-[cyclopropyl(difluoro)methyl]-1,3-benzodioxole
CID 116841652
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
CID 86870477
4-[2-(1,3-benzodioxol-5-yl)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl]pyridine
CID 162407719

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1,3-benzodioxole?
The IUPAC name of 5-(1,1-difluoroethyl)-1,3-benzodioxole (CID 116841522) is 5-(1,1-difluoroethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(1,1-difluoroethyl)-1,3-benzodioxole is CC(F)(F)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,1-difluoroethyl)-1,3-benzodioxole?
The InChIKey is NQNMUACFFMMZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-9(10,11)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3.
What are the key properties of 5-(1,1-difluoroethyl)-1,3-benzodioxole?
5-(1,1-difluoroethyl)-1,3-benzodioxole has a molecular weight of 186.16 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1,3-benzodioxole is sourced from PubChem (CID 116841522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).